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CAS 57672-79-4 Baccatin VI molecular structure lightbox
CAS RN: 57672-79-4

Baccatin VI

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250918 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS57672-79-4
  • Purity/Analytical Methods: >99.0%
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57672-79-4 / [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 57672-79-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57672-79-4
Multi CAS
Yes
Molecular Formula
C37H46O14
Molecular Weight
714.800000
Exact Mass
714.288756
InChI
InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32-,35+,36-,37+/m0/s1
InChIKey
UJFKTEIDORFVQS-SKNQRQHZSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
1
Molar refractivity
174.36
TPSA
187.26

LogP / Solubility

WLOGP
3.16
MLOGP
2.84
XLogP3
2.6
Consensus LogP
2.87
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.84

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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